N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

C15H21Br2NS — CID 102832156

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(NCc1cc(Br)c(Br)s1)C2
InChIInChI=1S/C15H21Br2NS/c1-14(2)9-4-5-15(14,3)12(6-9)18-8-10-7-11(16)13(17)19-10/h7,9,12,18H,4-6,8H2,1-3H3
InChIKeyHHFKFBHKYQTEQE-UHFFFAOYSA-N
MW407.22 g/mol
LogP5.58
Rot. Bonds3

About N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 102832156) has the molecular formula C15H21Br2NS and a molecular weight of 407.22 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID102832156
Molecular FormulaC15H21Br2NS
Molecular Weight407.22 g/mol
Exact Mass404.98
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(NCc1cc(Br)c(Br)s1)C2
InChIInChI=1S/C15H21Br2NS/c1-14(2)9-4-5-15(14,3)12(6-9)18-8-10-7-11(16)13(17)19-10/h7,9,12,18H,4-6,8H2,1-3H3
InChIKeyHHFKFBHKYQTEQE-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.22
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 102832156) is N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C2CCC1(C)C(NCc1cc(Br)c(Br)s1)C2.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is HHFKFBHKYQTEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NS/c1-14(2)9-4-5-15(14,3)12(6-9)18-8-10-7-11(16)13(17)19-10/h7,9,12,18H,4-6,8H2,1-3H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 407.22 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 102832156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).